1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride

C13H18Cl2F3IN2 — CID 171303530

IUPAC1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@H](c1ccc(I)cc1)N1CCNCC1
InChIInChI=1S/C13H16F3IN2.2ClH/c14-13(15,16)9-12(19-7-5-18-6-8-19)10-1-3-11(17)4-2-10;;/h1-4,12,18H,5-9H2;2*1H/t12-;;/m1../s1
InChIKeyVWYJVOIGXWRQPN-CURYUGHLSA-N
MW457.11 g/mol
LogP4.03
Rot. Bonds3

About 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride

1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride (PubChem CID 171303530) has the molecular formula C13H18Cl2F3IN2 and a molecular weight of 457.11 g/mol. Its IUPAC name is 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
PubChem CID171303530
Molecular FormulaC13H18Cl2F3IN2
Molecular Weight457.11 g/mol
Exact Mass455.98
IUPAC Name1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@H](c1ccc(I)cc1)N1CCNCC1
InChIInChI=1S/C13H16F3IN2.2ClH/c14-13(15,16)9-12(19-7-5-18-6-8-19)10-1-3-11(17)4-2-10;;/h1-4,12,18H,5-9H2;2*1H/t12-;;/m1../s1
InChIKeyVWYJVOIGXWRQPN-CURYUGHLSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.11
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
1-[(1S)-3,3,3-trifluoro-1-pyridin-4-ylpropyl]piperazine;dihydrochloride
CID 171302429
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167840
N,N-diethyl-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline
CID 171302840
1-[(1S)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propyl]piperazine
CID 171162703

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride (CID 171303530) is 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@H](c1ccc(I)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride?
The InChIKey is VWYJVOIGXWRQPN-CURYUGHLSA-N. The full InChI is InChI=1S/C13H16F3IN2.2ClH/c14-13(15,16)9-12(19-7-5-18-6-8-19)10-1-3-11(17)4-2-10;;/h1-4,12,18H,5-9H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride?
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride has a molecular weight of 457.11 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).